3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C12H14N4 — CID 741385

IUPAC3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc(-c2nnc3n2CCCCC3)ccn1
InChIInChI=1S/C12H14N4/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10/h5-8H,1-4,9H2
InChIKeyRZQQPARKDTYYBY-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.07
Rot. Bonds1

About 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 741385) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID741385
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1cc(-c2nnc3n2CCCCC3)ccn1
InChIInChI=1S/C12H14N4/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10/h5-8H,1-4,9H2
InChIKeyRZQQPARKDTYYBY-UHFFFAOYSA-N
XLogP2.07
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 741385) is 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1cc(-c2nnc3n2CCCCC3)ccn1.
What is the InChIKey of 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is RZQQPARKDTYYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-2-4-11-14-15-12(16(11)9-3-1)10-5-7-13-8-6-10/h5-8H,1-4,9H2.
What are the key properties of 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 214.27 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 741385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).